Related papers: A Transcorrelated Wave-Function Framework for Soli…
To model the propagation of large water waves and associated loads applied to offshore structures, scientists and engineers have a need of fast and accurate models. A wide range of models have been developped in order to predict wave-fields…
Band structure analysis is central to understanding wave propagation in periodic media; however, it becomes challenging in open systems owing to energy leakage. Photonic crystal (PhC) slabs exemplify such systems, featuring periodicity in…
A fully nonlinear potential Numerical Wave Tank (NWT) is developed in two dimensions, using a combination of the Harmonic Polynomial Cell (HPC) method for solving the Laplace problem on the wave potential and the Immersed Boundary Method…
Modern advances in generating ultrabright electron beams have unlocked unprecedented experimental advances based on synchrotron radiation. Current challenges lie in improving the quality of electron sources with novel photocathode materials…
We review a recent approach for the simulation of many-body interacting systems based on an efficient generalization of the Lanczos method for Quantum Monte Carlo simulations. This technique allows to perform systematic corrections to a…
Atomic-scale understanding of phosphorous donor wave functions underpins the design and optimisation of silicon based quantum devices. The accuracy of large-scale theoretical methods to compute donor wave functions is dependent on…
Bootstrap embedding (BE) is a recently developed electronic structure method that has shown great success at treating electron correlation in molecules. Here, we extend BE to treat surfaces and solids where the wave function is represented…
The symmetry-projected Hartree--Fock ansatz for the electronic structure problem can efficiently account for static correlation in molecules, yet it is often unable to describe dynamic correlation in a balanced manner. Here, we consider a…
Direct approaches to the quantum many-body problem suffer from the so-called "curse of dimensionality": the number of parameters needed to fully specify the exact wavefunction grows exponentially with increasing system size. This motivates…
Time-dependent density functional theory is widely used to describe excitations of many-fermion systems. In its many applications, 3D coordinate-space representation is used, and infinite-domain calculations are limited to a finite volume…
Simulation of quantum systems promises to deliver physical and chemical predictions for the frontiers of technology. Unfortunately, the exact representation of these systems is plagued by the exponential growth of dimension with the number…
To date, computational methods for modeling defects (vacancies, adsorbates, etc.) rely on periodic supercells in which the defect is far enough from its repeated image such that they can be assumed non-interacting. Yet, the relative…
Starting from the random phase approximation for the weakly coupled multiband tightly-bounded electron systems, we calculate the dielectric matrix in terms of intraband and interband transitions. The advantages of this representation with…
Accurately resolving many-body satellite features in molecular core-level spectra requires theoretical approaches that capture electron correlation both efficiently and systematically. The recently developed time-dependent double…
A multiscale approach was adopted for the calculation of confined states in self-assembled semiconductor quantum dots (QDs). While results close to experimental data have been obtained with a combination of atomistic strain and…
Coupled atomistic-continuum methods can describe large domains and model dynamic material behavior for a much lower computational cost than traditional atomistic techniques. However, these multiscale frameworks suffer from wave reflections…
A number of methods are discussed which may serve for a treatment of electron correlations in solids. When the electron correlations are relatively weak like in semiconductors or a number of ionic crystals one may start from a…
Cross-correlated contrast source inversion (CC-CSI) is a non-linear iterative inversion method that is proposed recently for solving the inverse scattering problems. In CC-CSI, a cross-correlated error is constructed and introduced to the…
Ab initio calculations play an essential role in our fundamental understanding of quantum many-body systems across many subfields, from strongly correlated fermions to quantum chemistry and from atomic and molecular systems to nuclear…
Band theory provides the foundation for understanding electronic structure in crystalline materials, but its reliance on exact translational symmetry limits its applicability to systems with defects, disorder, incommensurate modulations, or…